3-(4-tert-butylphenyl)-1-dicyclohexylboranyl-1,2-di(propan-2-yl)guanidine

C29H50BN3 — CID 132837310

IUPAC3-(4-tert-butylphenyl)-1-dicyclohexylboranyl-1,2-di(propan-2-yl)guanidine
SMILESCC(C)/N=C(\Nc1ccc(C(C)(C)C)cc1)N(B(C1CCCCC1)C1CCCCC1)C(C)C
InChIInChI=1S/C29H50BN3/c1-22(2)31-28(32-27-20-18-24(19-21-27)29(5,6)7)33(23(3)4)30(25-14-10-8-11-15-25)26-16-12-9-13-17-26/h18-23,25-26H,8-17H2,1-7H3,(H,31,32)
InChIKeyZQKKNTNXTUMGRK-UHFFFAOYSA-N
MW451.55 g/mol
LogP8.53
Rot. Bonds6

About 3-(4-tert-butylphenyl)-1-dicyclohexylboranyl-1,2-di(propan-2-yl)guanidine

3-(4-tert-butylphenyl)-1-dicyclohexylboranyl-1,2-di(propan-2-yl)guanidine (PubChem CID 132837310) has the molecular formula C29H50BN3 and a molecular weight of 451.55 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-dicyclohexylboranyl-1,2-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-dicyclohexylboranyl-1,2-di(propan-2-yl)guanidine
PubChem CID132837310
Molecular FormulaC29H50BN3
Molecular Weight451.55 g/mol
Exact Mass451.41
IUPAC Name3-(4-tert-butylphenyl)-1-dicyclohexylboranyl-1,2-di(propan-2-yl)guanidine
SMILESCC(C)/N=C(\Nc1ccc(C(C)(C)C)cc1)N(B(C1CCCCC1)C1CCCCC1)C(C)C
InChIInChI=1S/C29H50BN3/c1-22(2)31-28(32-27-20-18-24(19-21-27)29(5,6)7)33(23(3)4)30(25-14-10-8-11-15-25)26-16-12-9-13-17-26/h18-23,25-26H,8-17H2,1-7H3,(H,31,32)
InChIKeyZQKKNTNXTUMGRK-UHFFFAOYSA-N
XLogP8.53
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-dicyclohexylboranyl-1,2-di(propan-2-yl)guanidine?
The IUPAC name of 3-(4-tert-butylphenyl)-1-dicyclohexylboranyl-1,2-di(propan-2-yl)guanidine (CID 132837310) is 3-(4-tert-butylphenyl)-1-dicyclohexylboranyl-1,2-di(propan-2-yl)guanidine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-dicyclohexylboranyl-1,2-di(propan-2-yl)guanidine?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-dicyclohexylboranyl-1,2-di(propan-2-yl)guanidine is CC(C)/N=C(\Nc1ccc(C(C)(C)C)cc1)N(B(C1CCCCC1)C1CCCCC1)C(C)C.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-dicyclohexylboranyl-1,2-di(propan-2-yl)guanidine?
The InChIKey is ZQKKNTNXTUMGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50BN3/c1-22(2)31-28(32-27-20-18-24(19-21-27)29(5,6)7)33(23(3)4)30(25-14-10-8-11-15-25)26-16-12-9-13-17-26/h18-23,25-26H,8-17H2,1-7H3,(H,31,32).
What are the key properties of 3-(4-tert-butylphenyl)-1-dicyclohexylboranyl-1,2-di(propan-2-yl)guanidine?
3-(4-tert-butylphenyl)-1-dicyclohexylboranyl-1,2-di(propan-2-yl)guanidine has a molecular weight of 451.55 g/mol, XLogP of 8.53, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-dicyclohexylboranyl-1,2-di(propan-2-yl)guanidine is sourced from PubChem (CID 132837310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).